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CAS 1264175-59-8 2-(benzyloxy)-4-broMo-6-fluorophenylboronic acid molecular structure lightbox
CAS RN: 1264175-59-8

2-(benzyloxy)-4-broMo-6-fluorophenylboronic acid

  • Product code: SSC-033533
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1264175-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1264175-59-8 / (4-bromo-2-fluoro-6-phenylmethoxyphenyl)boronic acid

Standard CAS: 1264175-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1264175-59-8
Multi CAS
No
Molecular Formula
C13H11BBrFO3
Molecular Weight
324.940000
Exact Mass
323.996870
SMILES
B(C1=C(C=C(C=C1F)Br)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H11BBrFO3/c15-10-6-11(16)13(14(17)18)12(7-10)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
GRLVPXMDOXTRPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.7
TPSA
49.69

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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